NASA Ames PAH IR Spectroscopic Database

Transitions

Frequency [wavenumbers]	Wavelength [microns]	Integrated cross-section [km/mol]	Symmetry	Scaling factor
1783	5.607	0	A₂'	0.9097
1777	5.627	15.03	E'	0.9097
1777	5.627	15.03	E'	0.9097
1706	5.861	0	A₁'	0.9523
1655	6.044	39.8	E'	0.9097
1655	6.044	39.81	E'	0.9097
1450	6.897	3.783	E'	0.9523
1450	6.897	3.783	E'	0.9523
1384	7.227	0	A₁'	0.9523
1329	7.527	14.16	E'	0.9523
1329	7.527	14.16	E'	0.9523
1297	7.712	0	A₂'	0.9523
1215	8.231	0	A₁'	0.9523
1120	8.928	2.465	E'	0.9523
1120	8.928	2.464	E'	0.9523
1050	9.524	13.06	E'	0.9563
1050	9.524	13.06	E'	0.9563
1028	9.726	0	A₁'	0.9563
927.7	10.78	58.92	E'	0.9563
927.7	10.78	58.92	E'	0.9563
756.6	13.22	0	A₁"	0.9563
722	13.85	0	A₂'	0.9563
666.9	14.99	0	E"	0.9563
666.9	14.99	0	E"	0.9563
627.9	15.93	0	A₁'	0.9563
602.7	16.59	0	A₂'	0.9563
566.7	17.65	92.59	E'	0.9563
566.7	17.65	92.59	E'	0.9563
524.8	19.05	0	E"	0.9563
524.8	19.05	0	E"	0.9563
488.7	20.46	0.1551	A₂"	0.9563
423.2	23.63	134.3	E'	0.9563
423.2	23.63	134.3	E'	0.9563
403.1	24.81	0	A₁'	0.9563
392.2	25.5	71.15	E'	0.9563
392.2	25.5	71.15	E'	0.9563
351	28.49	0	A₁"	0.9563
347	28.82	0	E"	0.9563
347	28.82	0	E"	0.9563
334.1	29.93	0	A₂'	0.9563
315.8	31.66	0	E"	0.9563
315.8	31.66	0	E"	0.9563
224.9	44.46	2.845	E'	0.9563
224.9	44.46	2.845	E'	0.9563
208.8	47.89	0	A₁"	0.9563
118.4	84.45	0.2132	A₂"	0.9563
103.7	96.39	0	E"	0.9563
103.7	96.39	0	E"	0.9563

Note(s):

# becke3lyp/4-31G opt=tight freq int=grid=ultrafine
# iop(5/13=1,5/22 1012,5/37=1) scf=novaracc

You are kindly asked to consider the following references for citation when using the database:

Bauschlicher, Jr., C.W., Ricca, A., Boersma, C., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 3.00 WITH UPDATED CONTENT AND THE INTRODUCTION OF MULTIPLE SCALING FACTORS", The Astrophysical Journal Supplement Series, 234, 32, 2018 10.3847/1538-4365/aaa019 — BibTeX - RIS
Boersma, C., Bauschlicher, Jr., C.W., Ricca, A., Mattioda, A.L., Cami, J., Peeters, E., Sánchez de Armas, F., Puerta Saborido, G., Hudgins, D.M., Allamandola, L.J., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE VERSION 2.00: UPDATED CONTENT, WEBSITE AND ON/OFFLINE TOOLS", The Astrophysical Journal Supplement Series, 211, 8, 2014 10.1088/0067-0049/211/1/8 — BibTeX - RIS
Mattioda, A.L., Hudgins, D. M., Boersma, C., Ricca, A., Peeters, E., Cami, J., Sánchez de Armas, F., Puerta Saborido, G., Bauschlicher, C.W., J., and Allamandola, L.J. "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: THE LABORATORY SPECTRA", The Astrophysical Journal Supplement Series, 251, 22, 2020 10.3847/1538-4365/abc2c8 — BibTeX - RIS
Ricca, A., Boersma, C., Maragkoudakis, A., Roser, J.E., Shannon, M.J., Allamandola, L.J., Bauschlicher Jr., C.W., "THE NASA AMES PAH IR SPECTROSCOPIC DATABASE: COMPUTATIONAL VERSION 4.00, SOFTWARE TOOLS, WEBSITE, AND DOCUMENTATION", The Astrophysical Journal Supplement Series, XXX, YYY, 2025 10.3847/1538-4365/ae1c38 — BibTeX - RIS